CAS 915038-26-5 (R)-4-((3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid (HCID 67102585)

기본 정보

CAS: 915038-26-5
표준 SMILES: CC[C@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: LHSZAKRHUYJKIU-CNFLPKCYSA-N
분자식: C26H42O4
평균 분자량: 418.6 g/mol

이름 및 식별자

우선 이름: (R)-4-((3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
IUPAC: (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
영어명: 3α-hydroxy-6-ethyl-7-keto-5β-cholan-24-oic acid
분자식: C26H42O4
분자량: 418.61

이름 및 동의어

915038-26-5(R)-4-((3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid(3alpha,5beta,6alpha)-6-Ethyl-3-hydroxy-7-oxocholan-24-oic acid5Q3EE9PB98Obeticholic Acid Impurity IUNII-5Q3EE9PB98(3|A,5|A,6|A)-6-Ethyl-3-hydroxy-7-oxocholan-24-oic acid(4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-Ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid3alpha-hydroxy-6alpha-ethyl-7-keto-5beta-cholan-24-oic acid3|A-hydroxy-6-ethyl-7-keto-5|A-cholan-24-oic acid3alpha-hydroxy-6-ethyl-7-keto-5beta-cholan-24-oic acid3alpha-Hydroxy-6alpha-ethyl-7-keto-5beta-cholanic acid

이름 더 보기

Intermediate 3Obeticholic Impurity 8Obeticholic Impurity 5route 2 N-1 intermediateObeticholic intermediate-1Obeticholic Acid Impurity 8

물성

구조 계산 물성

XLogP: 5.6
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 30
형식 전하: 0
복잡도: 689

물리화학적 성질

녹는점: 189.3 · 189.3-193.7 °C(Solvent: Methanol; Water)
끓는 점: 561.5 · 561.5±25.0 °C(Predicted)
밀도: 1.087 · 1.087±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: soluble in Dichloromethane; Chloroform; Ethyl Acetate; DMSO; Methanol;
물리적 상태: 고체
산도 계수 (pKa): 4.76 · 4.76±0.10(Predicted)
색상: 하얀색
InChIKey: LHSZAKRHUYJKIU-MLQOAFOQNA-N
SMILES: C[C@]12CC[C@@H](O)C[C@@]1([H])[C@@H](CC)C(=O)[C@@]1([H])[C@]3([H])CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@]21[H] |&1:1,4,7,9,14,16,20,22,29,33,r|